MMsINC Database Search


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MMsINC code: MMs03310073

Type: Neutral
Formula: C₁₈H₁₉N₅O₂

SMILES:

O=C(NNC(=O)CCn1c2cc(C)c(cc2nc1)C)c1cccnc1

InChI:

InChI=1/C18H19N5O2/c1-12-8-15-16(9-13(12)2)23(11-20-15)7-5-17(24)21-22-18(25)14-4-3-6-19-10-14/h3-4,6,8-11H,5,7H2,1-2H3,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2178 kcal/mol

Physical Properties
Molecular Weight: 337.383 g/mol	logS: -3.49517	SlogP: 2.16584	Reactive groups: 0

Topological Properties
Globularity: 0.0367293	Sterimol/B1: 3.25587	Sterimol/B2: 3.4029	Sterimol/B3: 3.85897
Sterimol/B4: 6.73724	Sterimol/L: 20.1627

Surface and Volume Properties
Accessible surface: 617.045	Positive charged surface: 401.963	Negative charged surface: 215.082	Volume: 321.5
Hydrophobic surface: 471.473	Hydrophilic surface: 145.572

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.